1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C41H52FN9O2 — CID 134172518

About 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 134172518) has the molecular formula C41H52FN9O2 and a molecular weight of 721.93 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 134172518
• Molecular Formula: C41H52FN9O2
• Molecular Weight: 721.93 g/mol
• Exact Mass: 721.42
• IUPAC Name: 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: [H]/N=C(\N1CCCC[C@@H]1C)n1cc(O[C@@H]2CC[C@H](NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc(CN4CCCC4)ccc3F)c3ccccc32)cc/c1=N\[H]
• InChI: InChI=1S/C41H52FN9O2/c1-27-11-7-8-22-49(27)39(44)50-26-29(15-19-37(50)43)53-35-18-17-33(30-12-5-6-13-31(30)35)45-40(52)46-38-24-36(41(2,3)4)47-51(38)34-23-28(14-16-32(34)42)25-48-20-9-10-21-48/h5-6,12-16,19,23-24,26-27,33,35,43-44H,7-11,17-18,20-22,25H2,1-4H3,(H2,45,46,52)/b43-37+,44-39+/t27-,33-,35+/m0/s1
• InChIKey: KJPFYJYKEZCLLN-VXJHIIPTSA-N
• XLogP: 7.62
• TPSA: 127.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.93
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 134172518) is 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is [H]/N=C(\N1CCCC[C@@H]1C)n1cc(O[C@@H]2CC[C@H](NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc(CN4CCCC4)ccc3F)c3ccccc32)cc/c1=N\[H].

What is the InChIKey of 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is KJPFYJYKEZCLLN-VXJHIIPTSA-N. The full InChI is InChI=1S/C41H52FN9O2/c1-27-11-7-8-22-49(27)39(44)50-26-29(15-19-37(50)43)53-35-18-17-33(30-12-5-6-13-31(30)35)45-40(52)46-38-24-36(41(2,3)4)47-51(38)34-23-28(14-16-32(34)42)25-48-20-9-10-21-48/h5-6,12-16,19,23-24,26-27,33,35,43-44H,7-11,17-18,20-22,25H2,1-4H3,(H2,45,46,52)/b43-37+,44-39+/t27-,33-,35+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 721.93 g/mol, XLogP of 7.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[6-imino-1-[(2S)-2-methylpiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 134172518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).